CID 16729990

Schembl13538483

Structural Information

Molecular Formula
C42H51N6O7P
SMILES
CCOP(=O)(CCCNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)OCC
InChI
InChI=1S/C42H51N6O7P/c1-3-54-56(53,55-4-2)22-12-21-44-41(51)33-18-11-17-31(23-33)27-47-36(25-29-13-7-5-8-14-29)38(49)39(50)37(26-30-15-9-6-10-16-30)48(42(47)52)28-32-19-20-35-34(24-32)40(43)46-45-35/h5-11,13-20,23-24,36-39,49-50H,3-4,12,21-22,25-28H2,1-2H3,(H,44,51)(H3,43,45,46)/t36-,37-,38+,39+/m1/s1
InChIKey
MJCNLKQZXAEXHG-AJWAGCPHSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(3-diethoxyphosphorylpropyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

782.3557 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.36298 287.3
[M+Na]+ 805.34492 284.6
[M-H]- 781.34842 294.1
[M+NH4]+ 800.38952 276.7
[M+K]+ 821.31886 286.2
[M+H-H2O]+ 765.35296 269.9
[M+HCOO]- 827.35390 297.2
[M+CH3COO]- 841.36955 289.8
[M+Na-2H]- 803.33037 260.4
[M]+ 782.35515 284.6
[M]- 782.35625 284.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe